Remove all references to 4s and 4p states P.
On Wed, 2014-05-14 at 14:28 +0800, anyy zsj wrote: > Dear all: > I tried to produce a pseudopotential of K including the 3s and 3p > electrons in the valence with the following input: > > &input > title='K', > prefix='K', > zed=19, > config='1s2 2s2 2p6 3s2 3p6 3d0 4s1 4p0 ', > rel=1, > iswitch=3, > dft='PBE', > / > &inputp > pseudotype=2, > lloc=2, > file_pseudopw='K.UPF', > tm=.true., > / > 3 > 3S 1 0 2.00 0.00 1.1 1.1 > 3P 2 1 6.00 0.00 1.2 1.2 > 3D 3 2 0.00 0.00 1.3 1.3 > &test > configts(1)= '3s2 3p6 3d0 4s1 4p0', > / > > I always got the error message: > giving up minimization, the error is still NaN > I searched a lot in the list but find no answers about this problem. > So could you give me some suggestions on how to generate such a > pseudopotentials. Thank you very much! > > An > Peking Unversity > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
